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Information card for entry 7126956
Preview
| Coordinates | 7126956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C179 H209 Cl3 N12 O52 |
|---|---|
| Calculated formula | C179 H209 Cl3 N12 O52 |
| SMILES | ClC(Cl)Cl.O1c2cc3Cc4c(OCCC)cc(Cc5c(OCCC)cc(Cc6c(OCCC)cc(Cc7c(OCCC)cc(Cc2cc3Oc2cc(Oc3cc8c(Oc9c(N(=O)=O)cc(N(=O)=O)c1c9)cc3Cc1c(OCCC)cc(Cc3c(OCCC)cc(c(OCCC)c3)Cc3c(OCCC)cc(Cc9c(OCCC)cc(C8)c(OCCC)c9)c(OCCC)c3)c(OCCC)c1)c(N(=O)=O)cc2N(=O)=O)c(OCCC)c7)c(OCCC)c6)c(OCCC)c5)c(OCCC)c4.O=N(=O)c1cc(N(=O)=O)cc(c1)C(=O)OCCCCCCCCCCOC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)OCCCCCCCCCCOC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Oxacalix[4]arene-bridged pillar[5]arene dimers: syntheses, planar chirality and construction of chiral rotaxanes. |
| Authors of publication | Wan, Kang; Gao, Shi-Chang; Fang, Xu; Xu, Meng-Yu; Yang, Yong; Xue, Min |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 70 |
| Pages of publication | 10155 - 10158 |
| a | 23.5752 ± 0.0015 Å |
| b | 33.8217 ± 0.0017 Å |
| c | 22.6177 ± 0.0014 Å |
| α | 90° |
| β | 101.29 ± 0.002° |
| γ | 90° |
| Cell volume | 17685.3 ± 1.8 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1179 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.2027 |
| Weighted residual factors for all reflections included in the refinement | 0.2322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126956.cif |
| 255939 | 2020-09-06 | cif/ Updating files of 7126956, 7126957 Original log message: Adding full bibliography for 7126956--7126957.cif. |
7126956.cif |
| 254489 | 2020-07-23 | cif/ Adding structures of 7126956, 7126957 via cif-deposit CGI script. |
7126956.cif |
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Users of the data should acknowledge the original authors of the
structural data.